USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 THR OG1 : rot 44:sc= 0.0378 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0909 USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.273) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.072 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0735 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.952 -69.751 -42.454 1.00 0.00 C HETATM 2 O ACE A 1 -53.175 -69.622 -42.385 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.059 -68.570 -42.822 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.360 -68.375 -42.008 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.503 -68.803 -43.730 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.675 -67.687 -42.991 1.00 0.00 H new ATOM 7 N PRO A 2 -51.361 -70.890 -42.220 1.00 0.00 N ATOM 8 CA PRO A 2 -52.101 -72.127 -41.853 1.00 0.00 C ATOM 9 C PRO A 2 -53.176 -71.859 -40.803 1.00 0.00 C ATOM 10 O PRO A 2 -53.259 -70.762 -40.251 1.00 0.00 O ATOM 11 CB PRO A 2 -51.021 -73.070 -41.297 1.00 0.00 C ATOM 12 CG PRO A 2 -49.716 -72.332 -41.368 1.00 0.00 C ATOM 13 CD PRO A 2 -49.919 -71.125 -42.281 1.00 0.00 C ATOM 0 HA PRO A 2 -52.629 -72.547 -42.709 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.248 -73.354 -40.269 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.976 -73.990 -41.879 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.402 -72.012 -40.374 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.930 -72.979 -41.758 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.356 -70.259 -41.933 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.589 -71.332 -43.299 1.00 0.00 H new ATOM 21 N THR A 3 -53.997 -72.869 -40.533 1.00 0.00 N ATOM 22 CA THR A 3 -55.064 -72.731 -39.548 1.00 0.00 C ATOM 23 C THR A 3 -54.614 -73.266 -38.192 1.00 0.00 C ATOM 24 O THR A 3 -54.029 -74.345 -38.103 1.00 0.00 O ATOM 25 CB THR A 3 -56.306 -73.494 -40.013 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.951 -74.841 -40.232 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.820 -72.898 -41.325 1.00 0.00 C ATOM 0 H THR A 3 -53.945 -73.785 -40.978 1.00 0.00 H new ATOM 0 HA THR A 3 -55.305 -71.673 -39.447 1.00 0.00 H new ATOM 0 HB THR A 3 -57.085 -73.422 -39.254 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.704 -73.445 -41.651 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.078 -71.850 -41.172 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.045 -72.974 -42.087 1.00 0.00 H new ATOM 34 N THR A 4 -54.891 -72.503 -37.139 1.00 0.00 N ATOM 35 CA THR A 4 -54.510 -72.911 -35.792 1.00 0.00 C ATOM 36 C THR A 4 -55.636 -73.701 -35.132 1.00 0.00 C ATOM 37 O THR A 4 -56.771 -73.231 -35.050 1.00 0.00 O ATOM 38 CB THR A 4 -54.185 -71.678 -34.946 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.100 -70.637 -35.258 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.759 -71.214 -35.244 1.00 0.00 C ATOM 0 H THR A 4 -55.374 -71.606 -37.192 1.00 0.00 H new ATOM 0 HA THR A 4 -53.628 -73.547 -35.861 1.00 0.00 H new ATOM 0 HB THR A 4 -54.268 -71.930 -33.889 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.007 -71.004 -35.311 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.529 -70.336 -34.641 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.058 -72.014 -35.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.672 -70.961 -36.301 1.00 0.00 H new ATOM 48 N THR A 5 -55.315 -74.902 -34.664 1.00 0.00 N ATOM 49 CA THR A 5 -56.307 -75.749 -34.013 1.00 0.00 C ATOM 50 C THR A 5 -56.522 -75.309 -32.568 1.00 0.00 C ATOM 51 O THR A 5 -55.640 -74.710 -31.953 1.00 0.00 O ATOM 52 CB THR A 5 -55.850 -77.208 -34.042 1.00 0.00 C ATOM 53 OG1 THR A 5 -54.430 -77.257 -34.037 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.380 -77.887 -35.307 1.00 0.00 C ATOM 0 H THR A 5 -54.382 -75.309 -34.723 1.00 0.00 H new ATOM 0 HA THR A 5 -57.249 -75.654 -34.554 1.00 0.00 H new ATOM 0 HB THR A 5 -56.236 -77.727 -33.165 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.135 -78.191 -34.054 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.053 -78.927 -35.326 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.469 -77.849 -35.311 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.995 -77.370 -36.186 1.00 0.00 H new ATOM 62 N PRO A 6 -57.673 -75.598 -32.027 1.00 0.00 N ATOM 63 CA PRO A 6 -58.027 -75.229 -30.629 1.00 0.00 C ATOM 64 C PRO A 6 -56.889 -75.524 -29.655 1.00 0.00 C ATOM 65 O PRO A 6 -56.377 -76.642 -29.603 1.00 0.00 O ATOM 66 CB PRO A 6 -59.259 -76.090 -30.305 1.00 0.00 C ATOM 67 CG PRO A 6 -59.553 -76.912 -31.525 1.00 0.00 C ATOM 68 CD PRO A 6 -58.767 -76.308 -32.687 1.00 0.00 C ATOM 0 HA PRO A 6 -58.221 -74.161 -30.532 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.066 -76.731 -29.445 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.112 -75.462 -30.049 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.264 -77.951 -31.366 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.621 -76.908 -31.742 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.396 -77.078 -33.363 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.383 -75.633 -33.280 1.00 0.00 H new ATOM 76 N LEU A 7 -56.499 -74.513 -28.885 1.00 0.00 N ATOM 77 CA LEU A 7 -55.421 -74.676 -27.917 1.00 0.00 C ATOM 78 C LEU A 7 -55.912 -75.441 -26.692 1.00 0.00 C ATOM 79 O LEU A 7 -57.053 -75.275 -26.261 1.00 0.00 O ATOM 80 CB LEU A 7 -54.895 -73.305 -27.487 1.00 0.00 C ATOM 81 CG LEU A 7 -54.634 -72.447 -28.726 1.00 0.00 C ATOM 82 CD1 LEU A 7 -54.057 -71.096 -28.300 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.636 -73.162 -29.639 1.00 0.00 C ATOM 0 H LEU A 7 -56.910 -73.580 -28.912 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.618 -75.243 -28.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.619 -72.813 -26.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.977 -73.420 -26.911 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.570 -72.289 -29.262 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.871 -70.485 -29.183 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.767 -70.586 -27.649 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.121 -71.253 -27.764 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.449 -72.552 -30.522 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.700 -73.320 -29.102 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.046 -74.125 -29.943 1.00 0.00 H new ATOM 95 N LYS A 8 -55.044 -76.278 -26.135 1.00 0.00 N ATOM 96 CA LYS A 8 -55.400 -77.065 -24.960 1.00 0.00 C ATOM 97 C LYS A 8 -54.148 -77.475 -24.191 1.00 0.00 C ATOM 98 O LYS A 8 -54.119 -77.394 -22.963 1.00 0.00 O ATOM 99 CB LYS A 8 -56.175 -78.314 -25.383 1.00 0.00 C ATOM 100 CG LYS A 8 -57.449 -78.433 -24.543 1.00 0.00 C ATOM 101 CD LYS A 8 -57.078 -78.505 -23.061 1.00 0.00 C ATOM 102 CE LYS A 8 -57.966 -79.536 -22.362 1.00 0.00 C ATOM 103 NZ LYS A 8 -59.398 -79.171 -22.556 1.00 0.00 N ATOM 0 H LYS A 8 -54.094 -76.429 -26.475 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.026 -76.453 -24.311 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.429 -78.256 -26.442 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.556 -79.201 -25.251 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -58.099 -77.577 -24.725 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -58.007 -79.324 -24.833 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -56.029 -78.779 -22.951 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -57.203 -77.527 -22.596 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -57.775 -80.530 -22.766 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -57.730 -79.574 -21.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -59.979 -79.655 -21.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -59.511 -78.142 -22.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -59.705 -79.461 -23.506 1.00 0.00 H new HETATM 117 N NH2 A 9 -53.107 -77.915 -24.844 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.932 -75.654 -39.302 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.525 -75.627 -39.212 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.007 -77.059 -39.362 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.557 -77.086 -39.224 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.415 -77.597 -40.736 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.103 -78.981 -40.812 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.920 -77.401 -40.934 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.629 -78.260 -40.054 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.288 -75.947 -40.635 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.798 -75.754 -40.793 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.161 -75.952 -42.151 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.967 -77.873 -38.330 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.592 -78.617 -37.575 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.445 -77.792 -38.262 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.831 -77.782 -39.223 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.904 -79.508 -40.610 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.985 -76.491 -39.823 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.023 -78.066 -39.229 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.146 -76.775 -38.010 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.078 -78.477 -37.498 1.00 0.00 H new HETATM 0 H6 A2G A 10 -60.083 -74.752 -40.472 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.761 -75.288 -41.325 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.185 -77.638 -41.964 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.874 -77.059 -41.514 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.439 -77.686 -38.582 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.128 -75.830 -42.252 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.334 -76.458 -40.156 1.00 0.00 H new